N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine

C14H14BrClN2 — CID 113455886

IUPACN-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine
SMILESClCc1cccc(CNCc2ccc(Br)cn2)c1
InChIInChI=1S/C14H14BrClN2/c15-13-4-5-14(18-9-13)10-17-8-12-3-1-2-11(6-12)7-16/h1-6,9,17H,7-8,10H2
InChIKeyKIYJBNUTMXYXLZ-UHFFFAOYSA-N
MW325.64 g/mol
LogP3.87
Rot. Bonds5

About N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine

N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine (PubChem CID 113455886) has the molecular formula C14H14BrClN2 and a molecular weight of 325.64 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine
PubChem CID113455886
Molecular FormulaC14H14BrClN2
Molecular Weight325.64 g/mol
Exact Mass324.00
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine
SMILESClCc1cccc(CNCc2ccc(Br)cn2)c1
InChIInChI=1S/C14H14BrClN2/c15-13-4-5-14(18-9-13)10-17-8-12-3-1-2-11(6-12)7-16/h1-6,9,17H,7-8,10H2
InChIKeyKIYJBNUTMXYXLZ-UHFFFAOYSA-N
XLogP3.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine (CID 113455886) is N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine is ClCc1cccc(CNCc2ccc(Br)cn2)c1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine?
The InChIKey is KIYJBNUTMXYXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2/c15-13-4-5-14(18-9-13)10-17-8-12-3-1-2-11(6-12)7-16/h1-6,9,17H,7-8,10H2.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine?
N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine has a molecular weight of 325.64 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine is sourced from PubChem (CID 113455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).